Calculation of vapor-liquid equilibrium and drawing of phase diagrams

Select compounds

Name	CAS-nr.	Formula	Family
acetone	67-64-1	C3H6O	ketone	y
methanol	67-56-1	CH4O	alcohol	y
dichloromethane	75-09-2	CH2Cl2	halocarbon	y
tetrahydrofuran	109-99-9	C4H8O	ether	y
water	7732-18-5	H2O	water	y
ethanol	64-17-5	C2H6O	alcohol	y
ethyl acetate	141-78-6	C4H8O2	ester	y
toluene	108-88-3	C7H8	aromatic	y
acetic acid	64-19-7	C2H4O2	carboxylic acid	y
isopropanol	67-63-0	C3H8O	alcohol	y
chloroform	67-66-3	CHCl3	hydrocarbon	y
acetonitrile	75-05-8	C2H3N	nitrile	y
1-butanol	71-36-3	C4H10O	alcohol	y
n-hexane	110-54-3	C6H14	hydrocarbon	y
methyl acetate	79-20-9	C3H6O2	ester	y
cyclohexane	110-82-7	C6H12	hydrocarbon	y
n-pentane	109-66-0	C5H12	hydrocarbon	y
n-heptane	142-82-5	C7H16	hydrocarbon	y
acetaldehyde	75-07-0	C2H4O	aldehyde	y
n-octane	111-65-9	C8H18	hydrocarbon	y
n-nonane	111-84-2	C9H20	hydrocarbon	y
n-decane	124-18-5	C10H22	hydrocarbon	y
n-undecane	1120-21-4	C11H24	hydrocarbon	y
n-dodecane	112-40-3	C12H26	hydrocarbon	y
i-pentane	78-78-4	C5H12	hydrocarbon	y
neo-pentane	463-82-1	C5H12	hydrocarbon	y
i-hexane	107-83-5	C6H14	hydrocarbon	y
2,3-dimethyl-butane	79-29-8	C6H14	hydrocarbon	y
2,2-dimethyl-butane	75-83-2	C6H14	hydrocarbon	y
2,2,3-trimethyl-butane	464-06-2	C7H16	hydrocarbon	y
2,2,3-trimethyl-pentane	564-02-3	C8H18	hydrocarbon	y
2,3,4-trimethyl-pentane	565-75-3	C8H18	hydrocarbon	y
cyclopentane	287-92-3	C5H10	hydrocarbon	y
cycloheptane	291-64-5	C7H14	hydrocarbon	y
cyclooctane	292-64-8	C8H16	hydrocarbon	y
methyl-cyclopentane	96-37-7	C6H12	hydrocarbon	y
ethyl-cyclopentane	1640-89-7	C7H14	hydrocarbon	y
methyl-cyclohexane	108-87-2	C7H14	hydrocarbon	y
ethyl-cyclohexane	1678-91-7	C8H16	hydrocarbon	y
octadecane	593-45-3	C18H38	hydrocarbon	y
isopropyl-cyclohexane	696-29-7	C9H18	hydrocarbon	y
2-methyl-hexane	591-76-4	C7H16	hydrocarbon	y
3-methyl-hexane	589-34-4	C7H16	hydrocarbon	y
1-pentene	109-67-1	C5H10	hydrocarbon	y
2-pentene (cis)	627-20-3	C5H10	hydrocarbon	y
2-pentene (trans)	646-04-8	C5H10	hydrocarbon	y
1-hexene	592-41-6	C6H12	hydrocarbon	y
1-heptene	592-76-7	C7H14	hydrocarbon	y
1-oktene	111-66-0	C8H16	hydrocarbon	y
1-nonene	124-11-8	C9H18	hydrocarbon	y
1-decene	872-05-9	C10H20	hydrocarbon	y
1-undecene	821-95-4	C11H22	hydrocarbon	y
1-dodecene	112-41-4	C12H24	hydrocarbon	y
2-methyl-1-butene	563-46-2	C5H10	hydrocarbon	y
3-methyl-1-butene	563-45-1	C5H10	hydrocarbon	y
isobutylene	115-11-7	C4H8	hydrocarbon	y
butadiene	106-99-0	C4H6	hydrocarbon	y
hexadiene	592-48-3	C6H10	hydrocarbon	y
isoprene	78-79-5	C5H8	hydrocarbon	y
benzene	71-43-2	C6H6	aromatic	y
ethyl benzene	100-41-4	C8H10	aromatic	y
cumene	98-82-8	C9H12	aromatic	y
n-butyl-benzene	104-51-8	C10H14	aromatic	y
iso-butyl-benzene	538-93-2	C10H14	aromatic	y
tert-butyl-benzene	98-06-6	C10H14	aromatic	y
o-xylene	95-47-6	C8H10	aromatic	y
m-xylene	108-38-3	C8H10	aromatic	y
p-xylene	106-42-3	C8H10	aromatic	y
n-propyl benzene	103-65-1	C9H12	aromatic	y
o-methyl ethyl benzene	611-14-3	C9H12	aromatic	y
m-methyl ethyl benzene	620-14-4	C9H12	aromatic	y
p-methyl ethyl benzene	622-96-8	C9H12	aromatic	y
naphthalene	91-20-3	C10H8	aromatic	y
alpha-methyl naphthalene	90-12-0	C11H10	aromatic	y
beta-methyl naphthalene	91-57-6	C11H10	aromatic	y
alpha-ethyl naphthalene	1127-76-0	C12H12	aromatic	y
beta-ethyl naphthalene	939-27-5	C12H12	aromatic	y
styrene	100-42-5	C8H8	aromatic	y
anthracene	120-12-7	C14H10	aromatic	y
phenanthrene	85-01-8	C14H10	aromatic	y
diphenyl	92-52-4	C12H10	aromatic	y
1,2,3-trimethyl benzene	526-73-8	C9H12	aromatic	y
1,2,4-trimethyl benzene	95-63-6	C9H12	aromatic	y
diphenyl methane	101-81-5	C13H12	aromatic	y
sec-butyl benzene	135-98-8	C10H14	aromatic	y
o-diethyl benzene	135-01-3	C10H14	aromatic	y
m-diethyl benzene	141-93-5	C10H14	aromatic	y
p-diethyl benzene	105-05-5	C10H14	aromatic	y
tetraline	119-64-2	C10H12	aromatic	y
n-propanol	71-23-8	C3H8O	alcohol	y
sec-butanol	78-92-2	C4H10O	alcohol	y
iso-butanol	78-83-1	C4H10O	alcohol	y
tert-butanol	75-65-0	C4H10O	alcohol	y
n-pentanol	71-41-0	C5H12O	alcohol	y
n-hexanol	111-27-3	C6H14O	alcohol	y
n-heptanol	111-70-6	C7H16O	alcohol	y
n-octanol	111-87-5	C8H18O	alcohol	y
n-nonanol	143-08-8	C9H20O	alcohol	y
n-decanol	112-30-1	C10H22O	alcohol	y
n-dodecanol	112-53-8	C12H26O	alcohol	y
n-octadecanol	112-92-5	C18H38O	alcohol	y
ethylene glycol	107-21-1	C2H6O2	alcohol	y
propylene glycol	57-55-6	C3H8O2	alcohol	y
glycerol	56-81-5	C3H8O3	alcohol	y
cyclohexanol	108-93-0	C6H12O	alcohol	y
allyl alcohol	107-18-6	C3H6O	alcohol	y
n-propyl acetate	109-60-4	C5H10O2	ester	y
iso-propyl acetate	108-21-4	C5H10O2	ester	y
n-butyl acetate	123-86-4	C6H12O2	ester	y
sec-butyl acetate	105-46-4	C6H12O2	ester	y
iso-butyl acetate	110-19-0	C6H12O2	ester	y
tert-butyl acetate	540-88-5	C6H12O2	ester	y
methyl propionate	554-12-1	C4H8O2	ester	y
ethyl propionate	105-37-3	C5H10O2	ester	y
propyl propionate	106-36-5	C6H12O2	ester	y
methyl butirate	623-42-7	C5H10O2	ester	y
ethyl n-butirate	105-54-4	C6H12O2	ester	y
propyl butirate	105-66-8	C7H14O2	ester	y
vinyl acetate	108-05-4	C4H6O2	ester	y
methyl-ethyl ketone	78-93-3	C4H8O	ketone	y
methyl-n-propyl ketone	107-87-9	C5H10O	ketone	y
methyl-iso-propyl ketone	563-80-4	C5H10O	ketone	y
diethyl ketone	96-22-0	C5H10O	ketone	y
methyl-n-butyl ketone	591-78-6	C6H12O	ketone	y
methyl-iso-butyl ketone	108-10-1	C6H12O	ketone	y
cyclopentanone	120-92-3	C5H8O	ketone	y
cyclohexanone	108-94-1	C6H10O	ketone	y
cycloheptanone	502-42-1	C7H12O	ketone	y
methyl-phenyl ketone	98-86-2	C8H8O	ketone, aromatic	y
dimethyl ether	115-10-6	C2H6O	ether	y
methyl-ethyl ether	540-67-0	C3H8O	ether	y
diethyl ether	60-29-7	C4H10O	ether	y
ethyl-n-propyl ether	628-32-0	C5H12O	ether	y
di-n-propyl ether	111-43-3	C6H14O	ether	y
di-isopropyl ether	108-20-3	C6H14O	ether	y
di-n-butyl ether	142-96-1	C8H16O	ether	y
tetrahydro pyran	142-68-7	C5H10O	ether	y
1,4-dioxane	123-91-1	C4H8O2	ether	y
1,3-dioxane	505-22-6	C4H8O2	ether	y
trioxane	110-88-3	C3H6O3	ether	y
ethylene glycol dimethyl ether	110-71-4	C4H10O2	ether	y
ethylene glycol diethyl ether	629-14-1	C6H14O2	ether	y
1,3-dioxolane	646-06-0	C3H6O2	ether	y
methyl-tert-butyl ether	1634-04-4	C5H13O	ether	y
diphenyl ether	101-84-8	C12H10O	aromatic, ether	y
anisole	100-66-3	C7H8O	ether, aromatic	y
phenetole	103-73-1	C8H10O	ether, aromatic	y
veratrol	91-16-7	C8H11O2	ether, aromatic	y
methyl vinyl ether	107-25-5	C3H6O	ether	y
formaldehyde	50-00-0	CH2O	aldehyde	y
n-propanal	123-38-6	C3H6O	aldehyde	y
n-butanal	123-72-8	C4H8O	aldehyde	y
i-butanal	78-84-2	C4H8O	aldehyde	y
n-pentanal	110-62-3	C5H10O	aldehyde	y
n-hexanal	66-25-1	C6H12O	aldehyde	y
glyceraldehyde	367-47-5	C3H6O3	alcohol, aldehyde	y
benzaldehyde	100-52-7	C7H6O	aromatic, aldehyde	y
glycolic aldehyde	141-46-8	C2H4O2	alcohol, aldehyde	y
succinic aldehyde	638-37-9	C4H6O2	aldehyde	y
acetyl acetone	123-54-6	C5H8O2	ketone	y
acrolein	107-02-8	C3H4O	aldehyde	y
methyl glyoxal	78-98-8	C3H4O2	ketone, aldehyde	y
biacetyl	431-03-8	C4H6O2	ketone	y
p-anisaldehyde	123-11-5	C8H8O2	ether, aromatic, aldehyde	y
m-anisaldehyde	22924-15-8	C8H8O2	ether, aromatic, aldehyde	y
n-propionitrile	107-12-0	C3H5N	nitrile	y
n-butironitrile	109-74-0	C4H7N	nitrile	y
ethyl chloride	75-00-3	C2H5Cl	halocarbon	y
1,1-dichloro ethane	75-34-3	C2H4Cl2	halocarbon	y
1,2-dichloro ethane	107-06-2	C2H4Cl2	halocarbon	y
1,1,2-trichloro ethane	79-00-5	C2H3Cl3	halocarbon	y
vinyl chloride	75-01-4	C2H3Cl	halocarbon	y
1,1-dichloro ethylene	75-35-4	C2H2Cl2	halocarbon	y
1,2-dichloro ethylene (cis)	156-59-2	C2H2Cl2	halocarbon	y
1,2-dichloro ethylene (trans)	156-60-5	C2H2Cl2	halocarbon	y
trichloro ethylene	79-01-6	C2HCl3	halocarbon	y
tetrachloro ethylene	127-18-4	C2Cl4	halocarbon	y
n-propyl chloride	540-54-5	C3H7Cl	halocarbon	y
isopropyl chloride	75-29-6	C3H7Cl	halocarbon	y
1,1-dichloro propane	78-99-9	C3H6Cl2	halocarbon	y
1,2-dichloro propane	78-87-5	C3H6Cl2	halocarbon	y
n-butyl chloride	109-69-3	C4H9Cl	halocarbon	y
sec-butyl chloride	78-86-4	C4H9Cl	halocarbon	y
iso-butyl chloride	513-36-0	C4H9Cl	halocarbon	y
tert-butyl chloride	507-20-0	C4H9Cl	halocarbon	y
n-pentyl chloride	543-59-9	C5H11Cl	halocarbon	y
n-hexyl chloride	544-10-5	C6H13Cl	halocarbon	y
benzyl chloride	100-44-7	C7H7Cl	aromatic, halocarbon	y
ethoxy ethanol	110-80-5	C4H10O2	ether-alcohol	y
methoxyethanol	109-86-4	C3H8O2	ether-alcohol	y
methoxypropanol	1320-67-8	C4H10O2	ether, alcohol	y
diethylene glycol	111-46-6	C4H10O3	alcohol, ether-alcohol	y
triethylene glycol	112-27-6	C6H14O4	ether-alcohol	y
di-1,2-propylene glycol (s,s)	110-98-5	C6H14O3	alcohol, ether-alcohol	y
di-1,2-propylene glycol (s,p)	106-62-7	C6H14O3	alcohol, ether-alcohol	y
butoxyethanol	111-76-2	C6H14O2	ether-alcohol	y
tetraethylene glycol	112-60-7	C8H18O4	ether-alcohol, ether	y
iso-pentanol	123-51-3	C5H12O	alcohol	y
sec-pentanol	584-02-1	C5H12O	alcohol	y
phenylethanol	60-12-8	C8H10O	aromatic, alcohol	y
1,4-butanediol	110-63-4	C4H10O2	alcohol	y
1,5-pentanediol	111-29-5	C5H12O2	alcohol	y
neopentyl glycol	126-30-7	C5H12O2	alcohol	y
hexylene glycol	107-41-5	C6H14O2	alcohol	y
tripropylene glycol	1638-16-0	C9H20O4	ether-alcohol	y
diacetone alcohol	123-42-2	C6H12O2	ketone, alcohol	y
propanoic acid	79-09-4	C3H6O2	carboxylic acid	y
n-butanoic acid	107-92-6	C4H8O2	carboxylic acid	y
iso-butanoic-acid	79-31-2	C4H8O2	carboxylic acid	y
n-pentanoic acid	109-52-4	C5H10O2	carboxylic acid	y
n-hexanoic acid	142-62-1	C6H12O2	carboxylic acid	y
benzoic acid	65-85-0	C7H6O2	aromatic, carboxylic acid	y
phenyl acetic acid	103-82-2	C8H8O2	aromatic, carboxylic acid	y
n-decanoic-acid	334-48-5	C10H20O2	carboxylic acid	y
stearic acid	57-11-4	C18H36O2	carboxylic acid	y
palmitic acid	57-10-3	C16H32O2	carboxylic acid	y
oleic acid	112-80-1	C18H34O2	carboxylic acid	y
glycolic acid	79-14-1	C2H4O3	alcohol, carboxylic acid	y
aspirin	50-78-2	C9H8O4	ester, aromatic, carboxylic acid	y
oxalic acid	144-62-7	C2H2O4	carboxylic acid	y
malonic acid	141-82-2	C3H4O4	carboxylic acid	y
succinic acid	110-15-6	C4H6O4	carboxylic acid	y
citric acid	77-92-9	C6H8O7	carboxylic acid, alcohol	y
lactic acid	50-21-5	C3H6O3	alcohol, carboxylic acid	y
acrilyc acid	79-10-7	C3H4O2	carboxylic acid	y
malic acid	6915-15-7	C4H6O5	carboxylic acid, alcohol	y
tartaric acid	133-37-9	C4H6O6	carboxylic acid, alcohol	y
n-tetradecane	629-59-4	C14H30	hydrocarbon	y
limonene	138-86-3	C10H16	hydrocarbon	y
Cyclohexene	110-83-8	C6H10	hydrocarbon	y
Ibuprofen	15687-27-1	C13H18O2	aromatic, carboxylic acid	y
Isooctane	540-84-1	C8H18	hydrocarbon	y
Menthol	89-78-1	C10H20O	alcohol	y
Benzyl Alcohol	100-51-6	C7H8O	aromatic, alcohol	y
Methyl Benzoate	93-58-3	C8H8O2	aromatic, ester	y
Cinnamaldehyde	104-55-2	C9H8O	aromatic, aldehyde	y
Citral	5392-40-5	C10H16O	aldehyde	y
Methyl stearate	112-61-8	C19H38O2	ester	y
2-Methyl tetrahydrofuran	96-47-9	C5H10O	ether	y
Diethylene glycol dimethyl ether	111-96-6	C6H14O3	ether	y
Carbon Dioxide	124-38-9	CO2	inorganic gas	y
Carbon monoxide	630-08-0	CO	inorganic gas	y
Hydrogen	1333-74-0	H2	inorganic gas	y
Methane	74-82-8	CH4	hydrocarbon	y
Ethane	74-84-0	C2H6	hydrocarbon	y
Propane	74-98-6	C3H8	hydrocarbon	y
Butane	106-97-8	C4H10	hydrocarbon	y
Ethylene	74-85-1	C2H4	hydrocarbon	y
Propene	115-07-1	C3H6	hydrocarbon	y
But-1-ene	106-98-9	C4H8	hydrocarbon	y
trans-2-butene	624-64-6	C4H8	hydrocarbon	y
cis-2-butene	590-18-1	C4H8	hydrocarbon	y
Acetylene	74-86-2	C2H2	hydrocarbon	y
Oxygen	7782-44-7	O2	inorganic gas	y
Nitrogene	7727-37-9	N2	inorganic gas	y
Ammonia	7664-41-7	NH3	inorganic gas	y
Helium	7440-59-7	He	noble gas	y
Neon	7440-01-9	Ne	noble gas	y
Argon	7440-37-1	Ar	noble gas	y
Xenon	7440-63-3	Xe	noble gas	y
Krypton	7439-90-9	Kr	noble gas	y
Fluorine	7782-41-4	F2	halogene gas	y
Chlorine	7782-50-5	Cl2	halogene gas	y
Bromine	7726-95-6	Br2	halogene	y
Iodine	7553-56-2	I2	halogene	y
Sulfur dioxide	7446-09-5	SO2	inorganic gas	y
Ozone	10028-15-6	O3	inorganic gas	y
Hydrogen cyanide	74-90-8	HCN	inorganic gas	y
Nitrogene dioxide	10102-44-0	NO2	inorganic gas	y
Nitrogen oxide	10102-43-9	NO	inorganic gas	y
hydrogen fluoride	7664-39-3	HF	inorganic gas	y
hydrogen chloride	7647-01-0	HCl	inorganic gas	y
hydrogen bromide	10035-10-6	HBr	inorganic gas	y
hydrogen iodide	10034-85-2	HI	inorganic gas	y
N-Methyl Pyrrolidone	872-50-4	C5H9NO	amine	y
Methyl Methacrylate	80-62-6	C5H8O2	ester	y
Glycidol	556-52-5	C3H6O2	epoxide, alcohol	y
Methylamine	74-89-5	CH5N	amine	y
Dimethylamine	124-40-3	C2H7N	amine	y
Trimethylamine	75-50-3	C3H9N	amine	y
Ethylamine	75-04-7	C2H7N	amine	y
Methyl-ethyl-amine	75-31-0	C3H9N	amine	y
Diethylamine	109-89-7	C4H11N	amine	y
Triethylamine	121-44-8	C6H15N	amine	y
Propylamine	107-10-8	C3H9N	amine	y
Butylamine	109-73-9	C4H11N	amine	y
Isobutylamine	78-81-9	C4H11N	amine	y
Octylamine	111-86-4	C8H19N	amine	y
Dibutylamine	111-92-2	C8H19N	amine	y
Diisopropylamine	108-18-9	C6H15N	amine	y
Diisopropyl-ethyl-amine	7087-68-5	C8H19N	amine	y
Cyclohexylamine	108-91-8	C6H13N	amine	y
Ethylene diamine	2034-68-6	C2H8N2	amine	y
Ethanolamine	141-43-5	C2H7NO	alcohol, amine	y
Diethanolamine	111-42-2	C4H11NO2	alcohol, amine	y
Triethanolamine	102-71-6	C6H15NO3	alcohol, amine	y
2-methylaminoethanol	109-83-1	C3H9NO	amine, alcohol	y
m-Chloroaniline	108-42-9	C6H6ClN	amine, aromatic, halocarbon	y
p-Chloroaniline	106-47-8	C6H6ClN	amine, aromatic, halocarbon	y
o-Chloroaniline	95-51-2	C6H6ClN	amine, aromatic, halocarbon	y
o-Nitroaniline	88-74-4	C6H6N2O2	amine, aromatic, nitro compound	y
m-Nitroaniline	99-09-2	C6H6N2O2	amine, aromatic, nitro compound	y
p-Nitroaniline	100-01-6	C6H6N2O2	amine, aromatic, nitro compound	y
Aniline	62-53-3	C6H7N	amine, aromatic	y
N-Methylaniline	100-61-8	C7H9N	amine, aromatic	y
N,N-Dimethylaniline	121-69-7	C8H11N	amine, aromatic	y
o-Toluidine	95-53-4	C7H9N	amine, aromatic	y
m-Toluidine	108-44-1	C7H9N	amine, aromatic	y
p-Toluidine	106-49-0	C7H9N	amine, aromatic	y
1-Naphthylamine	134-32-7	C10H9N	amine, aromatic	y
2-Naphthylamine	91-59-8	C10H9N	amine, aromatic	y
Benzylamine	100-46-9	C7H9N	amine, aromatic	y
4-Dimethylaminopyridine	1122-58-3	C7H10N2	amine, heterocycle	y
Nitrobenzene	98-95-3	C6H5NO2	nitro compound, aromatic	y
o-Nitrotoluene	88-72-2	C7H7NO2	nitro compound, aromatic	y
m-Nitrotoluene	99-08-1	C7H7NO2	nitro compound, aromatic	y
p-Nitrotoluene	99-99-0	C7H7NO2	nitro compound, aromatic	y
Nitromethane	75-52-5	CH3NO2	nitro compound	y
Nitroethane	79-24-3	C2H5NO2	nitro compound	y
o-Nitrophenol	88-75-5	C6H5NO3	nitro compound, aromatic, alcohol	y
m-Nitrophenol	554-84-7	C6H5NO3	nitro compound, aromatic, alcohol	y
p-Nitrophenol	100-02-7	C6H5NO3	nitro compound, aromatic, alcohol	y
Pyridine	110-86-1	C5H5N	heterocycle	y
2-methylpyridine	109-06-8	C6H7N	heterocycle	y
3-methylpyridine	108-99-6	C6H7N	heterocycle	y
4-methylpyridine	108-89-4	C6H7N	heterocycle	y
2,4-Dimethylpyridine	108-47-4	C7H9N	heterocycle	y
3,5-Dimethylpyridine	591-22-0	C7H9N	heterocycle	y
3,4-Dimethylpyridine	583-58-4	C7H9N	heterocycle	y
2,3-Dimethylpyridine	583-61-9	C7H9N	heterocycle	y
2,5-Dimethylpyridine	589-93-5	C7H9N	heterocycle	y
2,6-Dimethylpyridine	108-48-5	C7H9N	heterocycle	y
pyrrolidine	123-75-1	C4H9N	amine	y
pyrazolidine	504-70-1	C3H8N2	amine	y
Piperidine	110-89-4	C5H11N	amine	y
Piperazine	110-85-0	C4H10N2	amine	y

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